| SpectraBase Compound ID | 4my66RPBFCy |
|---|---|
| InChI | InChI=1S/C74H113NO18/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-62(80)75-57(58(79)51-49-47-45-43-12-10-8-6-4-2)56-88-72-68(86)65(83)70(60(54-77)90-72)93-74-69(87)66(84)71(61(55-78)91-74)92-73-67(85)64(82)63(81)59(53-76)89-73/h4-7,11-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,42-44,49,51,57-61,63-74,76-79,81-87H,3,8-10,14,17,20,23,26,29,32,35,38,41,45-48,50,52-56H2,1-2H3,(H,75,80)/b6-4+,7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-12+,44-42-,51-49+ |
| InChIKey | GAMLKXYIMAHLGW-VZXMBLPENA-N |
| Mol Weight | 1304.7 g/mol |
| Molecular Formula | C74H113NO18 |
| Exact Mass | 1303.795766 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2IYhUbXEFN2 |
|---|---|
| Name | Hex3Cer 56:15;2O |
| Classification | Sphingolipids [SP] |
| Comments | Trihexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1303.795765785 u |
| Formula | C74H113NO18 |
| InChI | InChI=1S/C74H113NO18/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-62(80)75-57(58(79)51-49-47-45-43-12-10-8-6-4-2)56-88-72-68(86)65(83)70(60(54-77)90-72)93-74-69(87)66(84)71(61(55-78)91-74)92-73-67(85)64(82)63(81)59(53-76)89-73/h4-7,11-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,42-44,49,51,57-61,63-74,76-79,81-87H,3,8-10,14,17,20,23,26,29,32,35,38,41,45-48,50,52-56H2,1-2H3,(H,75,80)/b6-4+,7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-12+,44-42-,51-49+ |
| InChIKey | GAMLKXYIMAHLGW-VZXMBLPENA-N |
| Ion Polarity | N |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M+CH3COO]- |
| SMILES | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |